94 Works

Test Data Collection

Thomas Cridford
Test description for data collection. Version 1.

Rapid Assembly of Saturated Nitrogen Heterocycles in One-Pot: Diazo-Heterocycle '˜Stitching'™ by N-H Insertion and Cyclization

Alexander Boddy
Methods that provide rapid access to new heterocyclic structures in biologically relevant chemical space provide important opportunities in drug discovery. Here, a strategy is described for the preparation of 2,2-disubstituted azetidines, pyrrolidines, piperidines and azepanes bearing ester and diverse aryl substituents. A one-pot rhodium catalyzed NâH insertion and cyclization sequence uses diazo compounds to stitch together linear 1,m-haloamines (m = 2 to 5) to rapidly assemble 4-, 5-, 6- and 7-membered saturated nitrogen heterocycles in...

Pyrazolines-X Ray data

Silvia Diez-Gonzalez
Full image data for compounds 3nd', 6nb, E-8nd, and 10nf

Synthesis and Study of a Single Enantiomer Lemniscular (Figure-of-Eight) Bisazine

Henry Rzepa
The design and synthesis of a molecule formed from a contiguous lemniscular, figure-of-eight π-system is reported herein. Two homochiral helicenes are linked via the formation of two azine motifs leading to a molecule capable of efficient aggregation, demonstrated by concentration-dependent chiroptical studies and powder X-ray diffraction experiments which support the formation of a smectic liquid crystal phase. The lemniscate discussed in this report is found to produce second harmonic emission.

The \"White City Trio\": Computed mechanistic pathways for the formation of an amide from an acid and an amine in non-polar solution (updated).

Henry Rzepa
Computed mechanistic pathways using Gaussian 16.

Presentation at \"Harnessing FAIR Data\"

Charles ROMAIN
Researcher lightening talk and poster presented at "Harnessing FAIR data" event organised by SES Open, QMUL and UCL at London (03/09/2018)

Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent.

Henry Rzepa
Gaussian 16 calculations

Metadata Recommendations for DataCite Registration.

Henry Rzepa
Draft recommendations for chemistry

Calculated kinetic isotope effects for acid Catalyzed Furanochromane Formation

Henry Rzepa
13C Calculated isotope efffects for TS, TS1 and TS2.

Thermal Azide-Alkene Cycloaddition Reactions: Straightforward Multi-gram Access to 1,2,3-Triazolines in Deep Eutectic Solvents

Silvia Diez-Gonzalez
Data related to the group's work on azide-alkene cycloaddition reactions in Deep Eutectic Solvents

Azide-Alkene: NMR Data

Silvia Diez-Gonzalez
NMR Data

Peracetic acid expoxidation of trans-dicyanoethene

Henry Rzepa
The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.

Peracetic acid epoxidation of aminoethene

Henry Rzepa
Gaussian 16 calculations

3Br2 + 2,4,6-tributylbenzene

Henry Rzepa
Gaussian 16 calculations

Cycloaddition Reactions of Azides and Electron-Deficient Alkenes in Deep Eutectic Solvents: Pyrazolines, Aziridines and Other Surprises

Silvia Diez-Gonzalez
Data for the article: 10.1002/adsc.201901614

Epoxidation of ethene: a new substituent twist.

Henry Rzepa
Five years back, I speculated about the mechanism of the epoxidation of ethene by a peracid, concluding that kinetic isotope effects provided interesting evidence that this mechanism is highly asynchronous and involves a so-called  "hidden intermediate".  Here  I revisit this reaction in which a small change is applied to the atoms involved.

An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds

Henry Rzepa
FAIR (Findable, Interoperable, accessible and re-usable) Data collection serving as the supporting information for the submitted article.

DFT data as per Table S5 (M06-2X)

Charles ROMAIN
DFT data as per Table S5 (M06-2X)

FAIR data for (E)-6-((((E)-4-(4-chlorophenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.

FAIR data for (E)-6-((((E)-4-(4-cyanophenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.

Triplet polymers

Rolf Andernach
Portal project

Table 10. Dinitrogen Cycloelimination via Transition State 2

Henry Rzepa
Gaussian 16 calculations, Revision A.03

Epoxidation of Alkenes by Peracids: Calculated kinetic isotope effects

Henry Rzepa
KIE calculated using normal vibrational wavenumbers as obtained using the appropriately mass-weighted values obtained from the Gaussian input file and Gaussian Checkpoint files for each reaction. These can be obtained from the appropriate collection in this repository, e.g. doi: 10.14469/hpc/4786 for propene, and each .fchk file obtained there must first be converted to a binary .chk file using the Gaussian unfchk utility. These procedures should be followed if KIE for temperatures other than those include...

5Br2 + 2,4,6-tributylbenzene

Henry Rzepa
Gaussian 16 calculations

Registration Year

  • 2018
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Resource Types

  • Collection
    94

Affiliations

  • Imperial College London
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